2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide

C23H23Cl2N3O3 — CID 57075485

IUPAC2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
SMILESCC(C)CN1C(=O)C(CC(=O)NCC#N)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C23H23Cl2N3O3/c1-14(2)13-28-19-8-7-15(24)11-17(19)22(16-5-3-4-6-18(16)25)31-20(23(28)30)12-21(29)27-10-9-26/h3-8,11,14,20,22H,10,12-13H2,1-2H3,(H,27,29)
InChIKeyVHHJQHXHJUZJEF-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.50
Rot. Bonds6

About 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide

2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide (PubChem CID 57075485) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
PubChem CID57075485
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
SMILESCC(C)CN1C(=O)C(CC(=O)NCC#N)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C23H23Cl2N3O3/c1-14(2)13-28-19-8-7-15(24)11-17(19)22(16-5-3-4-6-18(16)25)31-20(23(28)30)12-21(29)27-10-9-26/h3-8,11,14,20,22H,10,12-13H2,1-2H3,(H,27,29)
InChIKeyVHHJQHXHJUZJEF-UHFFFAOYSA-N
XLogP4.50
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide (CID 57075485) is 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide is CC(C)CN1C(=O)C(CC(=O)NCC#N)OC(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide?
The InChIKey is VHHJQHXHJUZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-14(2)13-28-19-8-7-15(24)11-17(19)22(16-5-3-4-6-18(16)25)31-20(23(28)30)12-21(29)27-10-9-26/h3-8,11,14,20,22H,10,12-13H2,1-2H3,(H,27,29).
What are the key properties of 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide?
2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide has a molecular weight of 460.36 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 57075485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).